2-phenylethyl benzoate

• ChemBase ID: 147781
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: c1ccc(cc1)CCOC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OCCc1ccccc1
• InChI: InChI=1S/C15H14O2/c16-15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
• InChIKey: OSORMYZMWHVFOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethyl benzoate
• IUPAC Traditional name: 2-phenylethyl benzoate
• Synonyms: Phenethyl benzoate; 苯甲酸苯乙酯

Database IDs

• CAS Number: 94-47-3
• EC Number: 202-336-5
• MDL Number: MFCD00020681
• PubChem SID: 162241964; 24901351
• PubChem CID: 7194
• FEMA ID: 2860
• Council of Europe Number: 667
• Flavis Number: 9.774

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9898572
• LogD (pH = 7.4): 3.9898572
• Log P: 3.9898572
• Molar Refractivity: 67.4509 cm^3
• Polarizability: 26.199492 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 182 °C/12 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.093 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.56(lit.)
• Organoleptic: honey; rose

Safety Information

• RTECS: DH6288000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%
• Grade: Kosher; NI
• Linear Formula: C6H5CO2CH2CH2C6H5

DETAILS

Sigma Aldrich - W286001

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum